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- ChemComp-K3X: [(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]in... -

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Basic information

EntryDatabase: PDB chemical components / ID: K3X
NameName: [(3~{R})-3-azanylpiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone

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Chemical information

Composition
Formula: C29H28FN5O / Number of atoms: 64 / Formula weight: 481.564 / Formal charge: 0
Others

8god

Type: non-polymer / PDB classification: HETAIN / Three letter code: K3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GOD
History
Create componentSep 7, 2022
Initial releaseMar 29, 2023
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[CH](N)C6
OpenEye OEToolkits 2.0.7Cc1c(nc2n1ccc(c2)C(=O)N3CCCC(C3)N)c4cc5ccccc5n4Cc6ccc(cc6)F

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SMILES CANONICAL

CACTVS 3.385Cc1n2ccc(cc2nc1c3cc4ccccc4n3Cc5ccc(F)cc5)C(=O)N6CCC[C@@H](N)C6
OpenEye OEToolkits 2.0.7Cc1c(nc2n1ccc(c2)C(=O)N3CCC[C@H](C3)N)c4cc5ccccc5n4Cc6ccc(cc6)F

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InChI

InChI 1.06InChI=1S/C29H28FN5O/c1-19-28(32-27-16-22(12-14-34(19)27)29(36)33-13-4-6-24(31)18-33)26-15-21-5-2-3-7-25(21)35(26)17-20-8-10-23(30)11-9-20/h2-3,5,7-12,14-16,24H,4,6,13,17-18,31H2,1H3/t24-/m1/s1

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InChIKey

InChI 1.06DUVCPNSLXBKGOK-XMMPIXPASA-N

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PDB entries

Showing all 1 items

PDB-8god:
Co-crystal structure of Human Protein-arginine deiminase type-4 (PAD4) with small molecule inhibitor JBI-589

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